Multiwfn forum

pipelion

Member

Registered: 2023-07-20

Posts: 1

Crash of Mutiwfn when trying to graph an UV spectra from a STEOM calc

Dear Dr. Tian Lu.

Recently, I have been working on UV prediction using STEOM-DLPNO-CCSD as implemented in ORCA 504.
The generated .out or .gbw files load into Multiwfn okay, but when I plot the calculated UV, the program crashes (the window automatically closes). I can see that the orca calculation finished ok and there is nothing strange with the files as inspected in the text editor. This happens in different computers with the latest Multiwfn version.
Is there any way to solve this problem?

Thanks in advance

Felipe

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: Crash of Mutiwfn when trying to graph an UV spectra from a STEOM calc

Dear Felipe,

Multiwfn supports output file of STEOM-DLPNO-CCSD to plot UV-Vis spectrum, for example,acrolein_DLPNO_STEOM_CCSD.outcan be normally used for this purpose.

Please compare your keywords with my example files. If you cannot find solution, please send your output file to my E-mail, I will check why Multiwfn crashes.

Best

Tian

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: Crash of Mutiwfn when trying to graph an UV spectra from a STEOM calc

I have received your file, the reason comes from the fact that your output file is in UTF-16 encoding, however Multiwfn doesn't support this case. If you save the file as ANSI or UTF-8 encoding, then Multiwfn will be able to properly load content from the file and normally plot UV-Vis spectrum.

I don't know which shell did you use, if powershell was used, note that the default encoding is UTF-16. I highly recommend to use cmd instead.